3DAN

Crystal Structure of Allene oxide synthase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Wavelength(s)	1.001
Spacegroup name	I 4 2 2
Unit cell lengths	113.488, 113.488, 163.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.370 - 1.800
R-factor	0.18
Rwork	0.180
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	48912
<I/σ(I)>	29.5	4.02
Completeness [%]	98.1	99.2
Redundancy	98.1	99.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.2M (NH4)H2PO4, 50% MPD 0.1M Tris pH8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K